The kinetic isotope effect for the abstraction of hydrogenideuterium from dimethylnitramine and dimethylnitramine-ds by chlorine atoms has been studied in the temperature range 273-353 K. The rate constant ratio k H / k D is given by the Arrhenius expression, k H / k o = (0.92 t-0.07)exp(286 ? 250/R
Theoretical study of the hydrogen abstraction by chlorine atoms for CH2BrCl and CHBrCl2
β Scribed by Xiao, Jing-Fa; Li, Ze-Sheng; Ding, Yi-Hong; Liu, Jing-Yao; Huang, Xu-Ri; Sun, Chia-Chung
- Book ID
- 121184548
- Publisher
- Royal Society of Chemistry
- Year
- 2001
- Tongue
- English
- Weight
- 171 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1463-9076
- DOI
- 10.1039/B108344A
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## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200β3000 K) using the dualβlevel direct dynamics method. The minimum energy path calculation is carried out at the MP2/6β311G(d,p) and B3LYP/6β311G(d,p) levels,